(2-methylpropan-2-yl)oxycarbonyl 2-[[(2R)-2-amino-3-(1-methylindol-3-yl)propanoyl]amino]acetate

C19H25N3O5 — CID 126483127

IUPAC(2-methylpropan-2-yl)oxycarbonyl 2-[[(2R)-2-amino-3-(1-methylindol-3-yl)propanoyl]amino]acetate
SMILESCn1cc(C[C@@H](N)C(=O)NCC(=O)OC(=O)OC(C)(C)C)c2ccccc21
InChIInChI=1S/C19H25N3O5/c1-19(2,3)27-18(25)26-16(23)10-21-17(24)14(20)9-12-11-22(4)15-8-6-5-7-13(12)15/h5-8,11,14H,9-10,20H2,1-4H3,(H,21,24)/t14-/m1/s1
InChIKeyCRCLLLGRYJLFGE-CQSZACIVSA-N
MW375.43 g/mol
LogP1.64
Rot. Bonds5

About (2-methylpropan-2-yl)oxycarbonyl 2-[[(2R)-2-amino-3-(1-methylindol-3-yl)propanoyl]amino]acetate

(2-methylpropan-2-yl)oxycarbonyl 2-[[(2R)-2-amino-3-(1-methylindol-3-yl)propanoyl]amino]acetate (PubChem CID 126483127) has the molecular formula C19H25N3O5 and a molecular weight of 375.43 g/mol. Its IUPAC name is (2-methylpropan-2-yl)oxycarbonyl 2-[[(2R)-2-amino-3-(1-methylindol-3-yl)propanoyl]amino]acetate.

Molecular Properties

Compound Name(2-methylpropan-2-yl)oxycarbonyl 2-[[(2R)-2-amino-3-(1-methylindol-3-yl)propanoyl]amino]acetate
PubChem CID126483127
Molecular FormulaC19H25N3O5
Molecular Weight375.43 g/mol
Exact Mass375.18
IUPAC Name(2-methylpropan-2-yl)oxycarbonyl 2-[[(2R)-2-amino-3-(1-methylindol-3-yl)propanoyl]amino]acetate
SMILESCn1cc(C[C@@H](N)C(=O)NCC(=O)OC(=O)OC(C)(C)C)c2ccccc21
InChIInChI=1S/C19H25N3O5/c1-19(2,3)27-18(25)26-16(23)10-21-17(24)14(20)9-12-11-22(4)15-8-6-5-7-13(12)15/h5-8,11,14H,9-10,20H2,1-4H3,(H,21,24)/t14-/m1/s1
InChIKeyCRCLLLGRYJLFGE-CQSZACIVSA-N
XLogP1.64
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (2-methylpropan-2-yl)oxycarbonyl 2-[[(2R)-2-amino-3-(1-methylindol-3-yl)propanoyl]amino]acetate with MolForge

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Related Compounds

methyl 2-[[(2S)-2-amino-3-[1-(deuteriomethyl)indol-3-yl]propanoyl]amino]acetate
CID 140870989
methyl 5-[[(2S)-2-amino-3-(1-methylindol-3-yl)propanoyl]amino]pentanoate
CID 58756850
2-amino-3-(1-methylindol-3-yl)propanoic acid;hydrochloride
CID 134497135
tert-butyl 3-[(2S)-2-amino-3-(methylamino)-3-oxopropyl]indole-1-carboxylate
CID 155637501
(2S)-2-amino-4,4-dimethyl-1-(1-methylindol-3-yl)pentan-3-one;ethane;molecular hydrogen
CID 177060885
(2R)-2-[[(2R)-2-amino-3-(1-methylindol-3-yl)propanoyl]amino]-3-(1-methylindol-3-yl)propanoic acid;hydrochloride
CID 126483105
propan-2-yl 2-amino-3-(1-methylindol-3-yl)propanoate
CID 146400957
tert-butyl 2-[[2-acetamido-3-(1-methylindol-3-yl)propanoyl]amino]-5,5-dimethylhexanoate
CID 175532862
3-(1-methylindol-3-yl)-2-[[(2R)-3-(1-methylindol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid
CID 166669213
tert-butyl 3-(2-amino-3-methoxy-3-oxopropyl)indole-1-carboxylate
CID 11267120
tert-butyl N-methyl-N-[1-(1-methylindol-3-yl)-3-oxopropan-2-yl]carbamate
CID 18352713
tert-butyl N-[(1-methylindol-3-yl)methylamino]carbamate
CID 107236890

Frequently Asked Questions

What is the IUPAC name of (2-methylpropan-2-yl)oxycarbonyl 2-[[(2R)-2-amino-3-(1-methylindol-3-yl)propanoyl]amino]acetate?
The IUPAC name of (2-methylpropan-2-yl)oxycarbonyl 2-[[(2R)-2-amino-3-(1-methylindol-3-yl)propanoyl]amino]acetate (CID 126483127) is (2-methylpropan-2-yl)oxycarbonyl 2-[[(2R)-2-amino-3-(1-methylindol-3-yl)propanoyl]amino]acetate.
What is the SMILES notation for (2-methylpropan-2-yl)oxycarbonyl 2-[[(2R)-2-amino-3-(1-methylindol-3-yl)propanoyl]amino]acetate?
The canonical SMILES for (2-methylpropan-2-yl)oxycarbonyl 2-[[(2R)-2-amino-3-(1-methylindol-3-yl)propanoyl]amino]acetate is Cn1cc(C[C@@H](N)C(=O)NCC(=O)OC(=O)OC(C)(C)C)c2ccccc21.
What is the InChIKey of (2-methylpropan-2-yl)oxycarbonyl 2-[[(2R)-2-amino-3-(1-methylindol-3-yl)propanoyl]amino]acetate?
The InChIKey is CRCLLLGRYJLFGE-CQSZACIVSA-N. The full InChI is InChI=1S/C19H25N3O5/c1-19(2,3)27-18(25)26-16(23)10-21-17(24)14(20)9-12-11-22(4)15-8-6-5-7-13(12)15/h5-8,11,14H,9-10,20H2,1-4H3,(H,21,24)/t14-/m1/s1.
What are the key properties of (2-methylpropan-2-yl)oxycarbonyl 2-[[(2R)-2-amino-3-(1-methylindol-3-yl)propanoyl]amino]acetate?
(2-methylpropan-2-yl)oxycarbonyl 2-[[(2R)-2-amino-3-(1-methylindol-3-yl)propanoyl]amino]acetate has a molecular weight of 375.43 g/mol, XLogP of 1.64, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylpropan-2-yl)oxycarbonyl 2-[[(2R)-2-amino-3-(1-methylindol-3-yl)propanoyl]amino]acetate is sourced from PubChem (CID 126483127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).